LAMMPS (18 Feb 2013)
# 3d Lennard-Jones melt

newton          off
package 	gpu force/neigh 0 1 1

variable	x index 2
variable	y index 2
variable	z index 2

variable	xx equal 20*$x
variable	xx equal 20*2
variable	yy equal 20*$y
variable	yy equal 20*2
variable	zz equal 20*$z
variable	zz equal 20*2

units		lj
atom_style	atomic

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region		box block 0 ${xx} 0 ${yy} 0 ${zz}
region		box block 0 40 0 ${yy} 0 ${zz}
region		box block 0 40 0 40 0 ${zz}
region		box block 0 40 0 40 0 40
create_box	1 box
Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838)
  1 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 256000 atoms
mass		1 1.0

velocity	all create 1.44 87287 loop geom

pair_style	lj/cut/gpu 2.5
pair_coeff	1 1 1.0 1.0 2.5

neighbor	0.3 bin
neigh_modify	delay 0 every 20 check no

fix		1 all nve

thermo 		100
run		1000
Memory usage per processor = 46.8462 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44   -6.7733685            0   -4.6133769   -5.0196738 
     100   0.75865618    -5.760326            0   -4.6223462   0.19586078 
     200   0.75643081   -5.7572862            0   -4.6226445   0.22641252 
     300   0.74927357   -5.7463992            0   -4.6224932    0.2973801 
     400    0.7404924   -5.7329247            0   -4.6221905   0.37767073 
     500   0.73092032   -5.7182616            0   -4.6218854   0.46900679 
     600   0.72315678    -5.706314            0    -4.621583    0.5348031 
     700   0.71597165   -5.6952207            0   -4.6212675   0.59549602 
     800   0.71194748   -5.6889042            0   -4.6209871   0.63784817 
     900   0.70596464   -5.6796285            0   -4.6206857   0.68573109 
    1000   0.70323336     -5.67534            0   -4.6204941    0.7069076 
Loop time of 19.9863 on 1 procs for 1000 steps with 256000 atoms

Pair  time (%) = 12.3568 (61.8261)
Neigh time (%) = 7.41482e-05 (0.000370995)
Comm  time (%) = 1.09925 (5.50003)
Outpt time (%) = 0.0106428 (0.0532503)
Other time (%) = 6.51958 (32.6202)

Nlocal:    256000 ave 256000 max 256000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    69905 ave 69905 max 69905 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 50
Dangerous builds = 0
